GENERAL INFO

Title: 000054225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1009.98263858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6484 3.6410 -1.4177 4.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7050 -125.0989 -126.3413 -0.2469 1.7485 3.4157

JOB |

Energies

Energy Value Units
SCF Done: -1009.98262140 Eh
Zero-point correction 0.259831 Eh
Thermal correction to Energy 0.278816 Eh
Thermal correction to Enthalpy 0.279760 Eh
Thermal correction to Gibbs Free Energy 0.207932 Eh
Sum of electronic and zero-point Energies -1009.722790 Eh
Sum of electronic and thermal Energies -1009.703806 Eh
Sum of electronic and thermal Enthalpies -1009.702862 Eh
Sum of electronic and thermal Free Energies -1009.774689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6435 -3.8485 -0.6967 4.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8422 -126.3742 -124.9605 -1.3201 -1.9917 -3.2161

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